. 2017 Oct 9;7:12817. doi: 10.1038/s41598-017-12600-3

Table 2.

SP1, SP2 and SP3 water $E_{IQA}^{Mol}$ optimization results for each model (100, 300, 500, T500 and TE500).

Model:	100		300		500		T500		TE500
QM Energy	−199 620.00
SP1	Energy/kJmol⁻¹	ΔE	Energy/kJmol⁻¹	ΔE	Energy/kJmol⁻¹	ΔE	Energy/kJmol⁻¹	ΔE	Energy/kJmol⁻¹	ΔE
SP Energy	−199 604.95	15.05	−199 604.95	15.05	−199 604.95	15.05	−199 604.95	15.05	−199 604.95	15.05
Set 1	−199 619.89	0.11	−199 619.88	0.12	−199 619.99	0.01	−199 619.96	0.04	−199 619.86	0.14
Set 2	−199 619.89	0.11	−199 619.88	0.12	−199 619.99	0.01	−199 619.91	0.08	−199 619.86	0.14
Set 3	−199 621.42	−1.42	−199 619.86	0.14	−199 619.96	0.03	−199,619.93	0.06	−199 619.81	0.19
Set 4	−199 621.42	−1.42	−199 619.86	0.14	−199 091.34	—^a	−199,619.93	0.06	−199 619.81	0.19
SP2	Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹	ΔE
SP Energy	−199 572.03	47.97	−199 572.03	47.97	−199 572.03	47.97	−199 572.03	47.97	−199 572.03	47.97
Set 1	−199 621.60	−1.60	−199 619.87	0.13	−199 619.99	0.01	−199 620.00	0.00	−199 619.86	0.14
Set 2	−199 620.19	−0.20	−199 619.87	0.13	−199 619.99	0.01	−199 619.96	0.04	−199 619.86	0.14
Set 3	−199 621.40	−1.40	−199 619.84	0.15	−199 619.72	0.28	−199 619.82	0.17	−199 619.79	0.20
Set 4	−199 621.40	−1.40	−199 619.84	0.15	−199 619.72	0.28	−199 619.82	0.17	−199 619.79	0.20
SP3	Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹		Energy/kJmol ⁻¹	ΔE	Energy/kJmol ⁻¹	ΔE
SP Energy	−199 493.81	126.18	−199 493.81	126.18	−199 493.81	126.18	−199 493.81	126.18	−199 493.81	126.18
Set 1	−199 621.58	−1.58	−199 619.99	0.00	−199 620.06	−0.06	−199 619.97	0.03	−199 619.86	0.14
Set 2	−199 621.58	−1.58	−199 619.88	0.12	−199 619.99	0.01	−199 619.95	0.04	−199 619.86	0.14
Set 3	−199 620.52	−0.53	−199 619.85	0.14	−199 619.87	0.12	−199 619.83	0.16	−199 619.80	0.20
Set 4	−199 620.52	−0.53	−199 619.85	0.14	−199 619.87	0.12	−199 619.83	0.16	−199 619.80	0.20

QM energy. Set 1: 0 K run for 5000 steps with time step of 1 fs; Set 2: same as Set 1 but 0.5 fs; Set 3: CG with 1 fs and 10⁻⁵ Å as convergence threshold; Set 4: same as Set 3 but convergence threshold at 10⁻⁶ Å.

^aThe minimum was never reached for reasons described in the main text (“fourth observation”). ΔE is the energy difference between the molecule’s optimized energy and its.